On Wednesday, October 21, 2015 2:27 AM, Jaret Qi <[email protected]>
wrote:
Hello Quantum Espresso users,I've got a question about visualizing a structure
using xcrysden. From xcrysden I choose Display >>unit of repetition...>> unit
cellbut the system after relaxing looks different than before relaxing I mean
why i do not have that box of more atoms like the unrelaxed case. I think it
has something to do with pwo2xsf.sh but I was unable to fix it. Any help!
see the output:CELL_PARAMETERS (alat= 7.54000669) 0.953662380 -0.000005424
-0.000006417 -0.000005424 0.953662380 -0.000006417 -0.000238403
-0.000238403 7.727416086
ATOMIC_POSITIONS (alat)Sr -0.005646489 -0.005646489 0.069355005Mn
0.470524261 0.470524261 0.545351787O 0.469875295 0.469875295
0.106527207O 0.469276137 -0.006115943 0.579886446O -0.006115943
0.469276137 0.579886446La -0.006020954 -0.006020954 0.983576395Mn
0.470606503 0.470606503 1.451518879O 0.469833297 0.469833297
1.007031213O 0.468785126 -0.006151567 1.459953551O -0.006151567
0.468785126 1.459953551La -0.005664128 -0.005664128 1.910254812Mn
0.470870044 0.470870044 2.363764721O 0.469762086 0.469762086
1.905958987O 0.469278433 -0.005779213 2.343118467O -0.005779213
0.469278433 2.343118467Pb -0.004477671 -0.004477671 2.811898286Ti
0.472554387 0.472554387 3.298290034O 0.469986933 0.469986933
2.833761658O 0.469255910 -0.005376434 3.331130052O -0.005376434
0.469255910 3.331130052Pb -0.002711366 -0.002711366 3.780161136Ti
0.474137266 0.474137266 4.279556420O 0.469562953 0.469562953
3.814834229O 0.469049831 -0.005097069 4.316833366O -0.005097069
0.469049831 4.316833366Pb -0.000381816 -0.000381816 4.756263571O
0.468732763 0.468732763 4.789717434O 0.468158105 -0.003474339
5.405367483O -0.003474339 0.468158105 5.405367483Pb -0.001122911
-0.001122911 5.856973458Ti 0.474601976 0.474601976 6.335381105O
0.470466216 0.470466216 5.879870326O 0.468980261 -0.004869399
6.379484986O -0.004869399 0.468980261 6.379484986Pb -0.002505822
-0.002505822 6.828333326Ti 0.472482822 0.472482822 7.319689634O
0.469462798 0.469462798 6.861560592O 0.469248957 -0.005798635
7.365922356O -0.005798635 0.469248957 7.365922356Zr 0.474419235
0.474419235 5.300107187End final coordinates
-Jaret ASU
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